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BioLiP

PDB CCD ID: XXL
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N O4
InChI: InChI=1S/C12H13NO4/c1-2-16-12(15)7-13-9-5-3-4-6-10(9)17-8-11(13)14/h3-6H,2,7-8H2,1H3
InChIKey: PNKJMWWGWBCNQL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6CCOC(=O)CN1c2ccccc2OCC1=O
ACDLabs 12.01O=C(OCC)CN1c2c(OCC1=O)cccc2
CACTVS 3.385CCOC(=O)CN1C(=O)COc2ccccc12
Name:ethyl (3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetate
ZINC: ZINC000004475795
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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